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- ChemComp-V0Y: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0Y
NameName: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile

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Chemical information

Composition
Formula: C24H23F2N5O2 / Number of atoms: 56 / Formula weight: 451.469 / Formal charge: 0
Others

6w4k

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W4K
History
Create componentJun 11, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F
CACTVS 3.385COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC

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InChI

InChI 1.03InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3

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InChIKey

InChI 1.03NBAIXBAUHIQQGF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile
OpenEye OEToolkits 2.0.74-[2-(4-azanylpiperidin-1-yl)-5-(3-fluoranyl-4-methoxy-phenyl)-1-methyl-6-oxidanylidene-pyrimidin-4-yl]-2-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-6w4k:
Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011

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